1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane

C18H28N2O4S2 — CID 3184670

IUPAC1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
SMILESCC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C18H28N2O4S2/c1-16-7-6-14-20(15-16)26(23,24)18-10-8-17(9-11-18)25(21,22)19-12-4-2-3-5-13-19/h8-11,16H,2-7,12-15H2,1H3
InChIKeyTYVQFQNXHDMELF-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane

1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane (PubChem CID 3184670) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
PubChem CID3184670
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
SMILESCC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C18H28N2O4S2/c1-16-7-6-14-20(15-16)26(23,24)18-10-8-17(9-11-18)25(21,22)19-12-4-2-3-5-13-19/h8-11,16H,2-7,12-15H2,1H3
InChIKeyTYVQFQNXHDMELF-UHFFFAOYSA-N
XLogP2.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane (CID 3184670) is 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane is CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane?
The InChIKey is TYVQFQNXHDMELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-16-7-6-14-20(15-16)26(23,24)18-10-8-17(9-11-18)25(21,22)19-12-4-2-3-5-13-19/h8-11,16H,2-7,12-15H2,1H3.
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane?
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane has a molecular weight of 400.57 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane is sourced from PubChem (CID 3184670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).